Molecule

ID:100089

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrF₂O₂
Molecular Mass
251.0249064
Exact Mass
249.94409784
Charge
0
InChI
InChI=1S/C8H5BrF2O2/c9-4-1-6(10)5(3-8(12)13)7(11)2-4/h1-2H,3H2,(H,12,13)
InChIKey
GBFFYYLXGIHKLU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(F)cc(cc1F)Br
Isomeric Smiles
Fc1c(c(cc(c1)Br)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.6195111
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.12798673
LogD (pH = 7.4)
-0.8406183
Log P
2.6651506
Molar Refractivity
45.4212
Polarizability
17.218878
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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